ChemSpider 2D Image | 3?,5?,6?-trihydroxycholestane | C27H48O3


  • Molecular FormulaC27H48O3
  • Average mass420.668 Da
  • Monoisotopic mass420.360352 Da
  • ChemSpider ID82619
  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5α,6β)-Cholestan-3,5,6-triol [German] [ACD/IUPAC Name]
(3β,5α,6β)-Cholestane-3,5,6-triol [ACD/IUPAC Name]
(3β,5α,6β)-Cholestane-3,5,6-triol [French] [ACD/IUPAC Name]
1253-84-5 [RN]
5α-Cholestane-3β,5,6β-triol (8CI)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-62264 [DBID]
C05425 [DBID]
EPA Pesticide Chemical Code 016501 [DBID]
LMST01010052 [DBID]
NSC 124751 [DBID]
NSC 18178 [DBID]
NSC124751 [DBID]
NSC18178 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 515.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±6.0 kJ/mol
    Flash Point: 212.5±21.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 123.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.73
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12556.78
    ACD/KOC (pH 5.5): 29892.75
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12556.78
    ACD/KOC (pH 7.4): 29892.75
    Polar Surface Area: 61 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 394.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  6.19
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  493.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.51E-013  (Modified Grain method)
        Subcooled liquid VP: 3.19E-011 mm Hg (25 deg C, Mod-Grain method)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.01179
           log Kow used: 6.19 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6279 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.15E-007  atm-m3/mole
       Group Method:   8.10E-015  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.648E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.19  (KowWin est)
      Log Kaw used:  -5.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.246
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3129
       Biowin2 (Non-Linear Model)     :   0.0027
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9531  (months      )
       Biowin4 (Primary Survey Model) :   3.0394  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2672
       Biowin6 (MITI Non-Linear Model):   0.0161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2761
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  4.25E-009 Pa (3.19E-011 mm Hg)
      Log Koa (Koawin est  ): 11.246
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  705 
           Octanol/air (Koa) model:  0.0433 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.776 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  77.9063 E-12 cm3/molecule-sec
          Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.648 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.104E+005
          Log Koc:  5.043 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.066 (BCF = 1.164e+004)
           log Kow used: 6.19 (estimated)
     Volatilization from Water:
        Henry LC:  2.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5587  hours   (232.8 days)
        Half-Life from Model Lake : 6.113E+004  hours   (2547 days)
     Removal In Wastewater Treatment:
        Total removal:              92.81  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.04  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0318          3.3          1000       
       Water     2.43            1.44e+003    1000       
       Soil      36.7            2.88e+003    1000       
       Sediment  60.9            1.3e+004     0          
         Persistence Time: 4.18e+003 hr

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